1,3-Butanediamine

Base Information

• Chemical Name: 1,3-Butanediamine
• CAS No.: 590-88-5
• Molecular Formula: C4H12 N2
• Molecular Weight: 88.1527
• European Community (EC) Number: 209-692-0
• ICSC Number: 1078
• NSC Number: 13184
• UN Number: 2733
• UNII: Z1263602CV
• DSSTox Substance ID: DTXSID20870641
• Nikkaji Number: J35.125C
• Wikidata: Q1932398
• Mol file: 590-88-5.mol

Synonyms:1,3-Butanediamine;1,3-Diaminobutane;butane-1,3-diamine;590-88-5;1-Methyltrimethylenediamine;CCRIS 6677;EINECS 209-692-0;NSC 13184;BRN 0605281;AI3-52308;NSC-13184;Z1263602CV;NSC13184;1-methyl-1,3-propanediamine;WLN: ZY1&2Z;UNII-Z1263602CV;DTXSID20870641;AKOS005359739;(+/-)-BUTANE-1,3-DIAMINE;J35.125C;LS-45639;EN300-146371;Q1932398

Chemical Property of 1,3-Butanediamine

Chemical Property:

• Vapor Pressure: 6.69mmHg at 25°C
• Melting Point: 1.63°C (estimate)
• Refractive Index: 1.4459 (estimate)
• Boiling Point: 138.6°Cat760mmHg
• PKA: 10.48±0.35(Predicted)
• Flash Point: 36.5°C
• PSA: 52.04000
• Density: 0.861g/cm³
• LogP: 1.08300
• XLogP3: -0.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 88.100048391
• Heavy Atom Count: 6
• Complexity: 28.7

Purity/Quality:

1-methyltrimethylenediamine 95 ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Toxic by ingestion and skin absorption.
• Hazard Codes: Toxic by ingestion and skin absorption.

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CCN)N
• Inhalation Risk: A harmful concentration of airborne particles can be reached quickly on spraying.
• Effects of Short Term Exposure: The substance is corrosive to the eyes, skin and respiratory tract. Corrosive on ingestion.

Technology Process of 1,3-Butanediamine

There total 24 articles about 1,3-Butanediamine which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 78.0%

1,3-diazidobutane → 1-methyltrimethylenediamine (590-88-5,25139-83-7,44391-42-6)

Guidance literature:

1,3-diazidobutane; With triphenylphosphine; In toluene; at 120 ℃; for 0.25h;

With water; In toluene; at 120 ℃;

DOI:10.1021/acs.jmedchem.5b01374

Reference yield: 53.0%

5-methyl-2-pyrazoline (1568-20-3) → 1-methyltrimethylenediamine (590-88-5,25139-83-7,44391-42-6)

Guidance literature:

With hydrogen; nickel; In ethanol; at 180 ℃; for 1h; under 38000 Torr;

DOI:10.1134/S1070428006100186

Reference yield:

C11H16N2O (1183153-69-6) → 1-methyltrimethylenediamine (590-88-5,25139-83-7,44391-42-6)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; at 0 ℃; Reflux;

DOI:10.1021/ol2031763

upstream raw materials:

4-Methylpyrimidine

6-Methyluracil

(+-)-3-amino-butyronitrile

3-Aminocrotononitrile

Downstream raw materials:

S(+)(D)-1,3-Butandiamin